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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
1A1 C2V
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3- INChIKey=JCCAVOLDXDEODY-ARJAWSKDSA-N
mPW1PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6169 |
-0.7776 |
|
0.6169 |
-0.7776 |
0.0000 |
| N2 |
0.0000 |
-0.6169 |
-0.7776 |
|
-0.6169 |
-0.7776 |
0.0000 |
| C3 |
0.0000 |
1.3457 |
0.4968 |
|
1.3457 |
0.4968 |
0.0000 |
| C4 |
0.0000 |
-1.3457 |
0.4968 |
|
-1.3457 |
0.4968 |
0.0000 |
| H5 |
0.0000 |
2.4112 |
0.2726 |
|
2.4112 |
0.2726 |
0.0000 |
| H6 |
0.0000 |
-2.4112 |
0.2726 |
|
-2.4112 |
0.2726 |
0.0000 |
| H7 |
-0.8858 |
1.1047 |
1.0950 |
|
1.1047 |
1.0950 |
-0.8858 |
| H8 |
0.8858 |
1.1047 |
1.0950 |
|
1.1047 |
1.0950 |
0.8858 |
| H9 |
0.8858 |
-1.1047 |
1.0950 |
|
-1.1047 |
1.0950 |
0.8858 |
| H10 |
-0.8858 |
-1.1047 |
1.0950 |
|
-1.1047 |
1.0950 |
-0.8858 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2337 |
1.4681 |
2.3400 |
2.0790 |
3.2050 |
2.1282 |
2.1282 |
2.6935 |
2.6935 |
| N2 |
1.2337 |
| 2.3400 |
1.4681 |
3.2050 |
2.0790 |
2.6935 |
2.6935 |
2.1282 |
2.1282 |
| C3 |
1.4681 |
2.3400 |
| 2.6914 |
1.0888 |
3.7635 |
1.0957 |
1.0957 |
2.6734 |
2.6734 |
| C4 |
2.3400 |
1.4681 |
2.6914 |
| 3.7635 |
1.0888 |
2.6734 |
2.6734 |
1.0957 |
1.0957 |
| H5 |
2.0790 |
3.2050 |
1.0888 |
3.7635 |
| 4.8223 |
1.7798 |
1.7798 |
3.7179 |
3.7179 |
| H6 |
3.2050 |
2.0790 |
3.7635 |
1.0888 |
4.8223 |
| 3.7179 |
3.7179 |
1.7798 |
1.7798 |
| H7 |
2.1282 |
2.6935 |
1.0957 |
2.6734 |
1.7798 |
3.7179 |
| 1.7717 |
2.8321 |
2.2095 |
| H8 |
2.1282 |
2.6935 |
1.0957 |
2.6734 |
1.7798 |
3.7179 |
1.7717 |
| 2.2095 |
2.8321 |
| H9 |
2.6935 |
2.1282 |
2.6734 |
1.0957 |
3.7179 |
1.7798 |
2.8321 |
2.2095 |
| 1.7717 |
| H10 |
2.6935 |
2.1282 |
2.6734 |
1.0957 |
3.7179 |
1.7798 |
2.2095 |
2.8321 |
1.7717 |
|
Maximum atom distance is 4.8223Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
119.765 |
|
N2 |
N1 |
C3 |
119.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
107.881 |
|
N1 |
C3 |
H7 |
111.392 |
|
N1 |
C3 |
H8 |
111.392 |
|
N2 |
C4 |
H6 |
107.881 |
|
N2 |
C4 |
H9 |
111.392 |
|
N2 |
C4 |
H10 |
111.392 |
|
H5 |
C3 |
H7 |
109.124 |
|
H5 |
C3 |
H8 |
109.124 |
|
H6 |
C4 |
H9 |
109.124 |
|
H6 |
C4 |
H10 |
109.124 |
|
H7 |
C3 |
H8 |
107.890 |
|
H9 |
C4 |
H10 |
107.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.